(2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C42H47N5O16 — CID 176752520

About (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 176752520) has the molecular formula C42H47N5O16 and a molecular weight of 877.86 g/mol. Its IUPAC name is (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• PubChem CID: 176752520
• Molecular Formula: C42H47N5O16
• Molecular Weight: 877.86 g/mol
• Exact Mass: 877.30
• IUPAC Name: (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CCNC(=O)CN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
• InChI: InChI=1S/C42H47N5O16/c1-19-38-22(46-13-14-60-40(59-3)39(46)63-38)15-29(61-19)62-24-17-42(57,41(56)45-12-11-44-25(48)9-10-43-26(49)18-47-27(50)7-8-28(47)51)16-21-31(24)37(55)33-32(35(21)53)34(52)20-5-4-6-23(58-2)30(20)36(33)54/h4-8,19,22,24,29,38-40,53,55,57H,9-18H2,1-3H3,(H,43,49)(H,44,48)(H,45,56)/t19-,22-,24-,29-,38+,39+,40-,42-/m0/s1
• InChIKey: VEDPKMCQWGPSCE-AQXZDCJCSA-N
• XLogP: -1.19
• TPSA: 278.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.86
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The IUPAC name of (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 176752520) is (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)NCCNC(=O)CCNC(=O)CN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1.

What is the InChIKey of (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

The InChIKey is VEDPKMCQWGPSCE-AQXZDCJCSA-N. The full InChI is InChI=1S/C42H47N5O16/c1-19-38-22(46-13-14-60-40(59-3)39(46)63-38)15-29(61-19)62-24-17-42(57,41(56)45-12-11-44-25(48)9-10-43-26(49)18-47-27(50)7-8-28(47)51)16-21-31(24)37(55)33-32(35(21)53)34(52)20-5-4-6-23(58-2)30(20)36(33)54/h4-8,19,22,24,29,38-40,53,55,57H,9-18H2,1-3H3,(H,43,49)(H,44,48)(H,45,56)/t19-,22-,24-,29-,38+,39+,40-,42-/m0/s1.

What are the key properties of (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?

(2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 877.86 g/mol, XLogP of -1.19, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]ethyl]-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 176752520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).